Gaussian 09 GINC-KIMIK2062 CBGUSER 000095874 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1146999999999 0 1 AuxInfo=1/0/N:16,13,14,8,15,10,11,9,7,12,6,3,5,4,1,2/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOO1OO1CC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s6;s7;s1;s2;s4s5s9;s10;s11;s4;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2884.inp" -scrdir="/scratch/" chk=000095874.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 6 10 6 11 7 12 15 12 7 8 9 17 18 19 12 20 21 13 22 23 14 24 25 26 27 28 29 30 31 16 32 33 34 35 36 1.4271 1.4226 1.434 1.4207 1.2329 1.3662 1.4313 1.2231 1.5431 1.5335 1.5209 1.0951 1.0952 1.0952 1.5085 1.0947 1.095 1.5138 1.0946 1.0947 1.5139 1.0944 1.0937 1.095 1.095 1.0936 1.095 1.095 1.0937 1.5138 1.0958 1.0957 1.0935 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 12 1 1 1 2 2 7 3 3 6 6 6 6 17 17 18 7 7 7 12 12 20 1 1 1 13 13 22 2 2 2 14 14 24 4 4 5 10 10 10 26 26 27 11 11 11 29 29 30 4 4 4 16 16 32 15 15 15 34 34 35 1 2 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 11 15 2 7 8 7 8 8 6 9 9 17 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 5 9 9 26 27 28 27 28 28 29 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 114.9042 115.6259 115.5143 113.8481 110.8024 107.7505 105.5815 110.8356 107.8931 121.3174 120.9771 117.6686 111.9446 111.313 111.2852 105.4906 108.6647 107.8883 115.2522 107.5724 108.6485 108.7265 106.9768 109.5895 109.011 110.5995 110.3217 108.7586 109.4514 108.6717 109.0105 110.4351 110.5648 109.7047 108.1753 108.9143 125.8295 108.9196 125.233 110.5865 110.5969 110.9728 106.9175 108.8249 108.8289 110.5644 110.6505 110.9838 106.8975 108.8013 108.828 109.0051 109.461 109.4658 109.7473 109.7472 109.4001 110.9522 110.6061 110.6029 108.8428 108.8468 106.8765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 10 6 6 6 11 11 11 6 6 6 15 15 12 12 12 1 1 2 2 8 8 1 1 1 2 2 2 7 7 7 3 3 3 6 6 6 7 7 20 20 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 6 6 6 10 10 10 6 6 6 11 11 11 12 12 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 7 8 13 22 23 1 7 8 14 24 25 5 9 16 32 33 3 9 3 9 3 9 17 18 19 17 18 19 17 18 19 12 20 21 12 20 21 4 5 4 5 4 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 36 58.8238 -59.9992 -177.8203 -179.9992 60.4715 -59.7877 58.2353 179.9968 -63.4257 179.9961 -59.4103 61.2039 -0.006 178.516 -179.9974 59.9556 -59.9477 124.4513 -57.7368 0.744 178.5559 -117.8146 59.9972 62.4506 -55.3419 -175.7294 -172.3759 69.8316 -50.5558 -57.2326 -175.0251 64.5874 -33.327 88.1209 -153.3207 148.8533 -89.6988 28.8596 -178.4134 0.1195 60.7649 -120.7021 -57.506 121.0269 59.1471 -59.0969 -179.9809 179.8124 61.5683 -59.3157 -61.5994 -179.8434 59.2726 59.3953 -58.8438 -179.77 -61.6456 -179.8847 59.1891 179.6704 61.4314 -59.4949 -179.9968 -59.1029 59.1064 -60.1268 60.7671 178.9764 60.1273 -178.9787 -60.7694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8276 LenP2D= 26364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.08D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00208 0.00290 0.00364 0.00566 0.00584 0.00700 0.00866 0.01190 0.01275 0.01351 0.01916 0.02229 0.03702 0.04149 0.05266 0.05498 0.05564 0.05581 0.05615 0.05656 0.05673 0.05694 0.05709 0.05748 0.05771 0.05786 0.05806 0.05827 0.05855 0.06362 0.06433 0.07466 0.09573 0.10478 0.10698 0.11307 0.11316 0.13233 0.13546 0.13570 0.13590 0.15314 0.15804 0.15989 0.15996 0.16001 0.16003 0.16007 0.16017 0.16029 0.16045 0.16052 0.16102 0.18656 0.19489 0.21294 0.21890 0.21970 0.22572 0.23456 0.24479 0.24999 0.25366 0.26109 0.27025 0.27937 0.29009 0.29874 0.30871 0.30961 0.31000 0.31247 0.31631 0.34028 0.34160 0.34174 0.34218 0.34226 0.34241 0.34244 0.34245 0.34248 0.34252 0.34255 0.34286 0.34325 0.34364 0.34393 0.34405 0.34420 0.34454 0.34596 0.34652 0.38215 0.40713 0.41418 0.42236 0.43590 0.50263 0.90245 0.91537 RFO step: Lambda=-4.19866480D-08. 1 2 0.00096347 0.00000059 0.00000041 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.78302 2.82495 2.73584 2.80193 2.35720 2.62339 2.83345 2.37008 2.95991 2.90932 2.92541 2.08313 2.08385 2.08459 2.87001 2.08753 2.08453 2.88509 2.09593 2.09004 2.88737 2.09467 2.09570 2.08677 2.08600 2.08872 2.08550 2.08518 2.08924 2.88077 2.08728 2.08819 2.08867 2.08461 2.08520 1.99765 2.01599 2.02520 1.95390 1.91740 1.83124 1.84575 1.98907 1.92757 2.15780 2.13182 1.99323 1.93527 1.91327 1.92197 1.87533 1.90586 1.91147 1.94294 1.88617 1.90460 1.90921 1.91185 1.90868 1.86057 1.91130 1.89889 1.93935 1.95569 1.89720 1.85818 1.91166 1.91219 1.95067 1.93357 1.89716 2.15906 1.94257 2.18151 1.93645 1.93386 1.91919 1.89078 1.89370 1.88863 1.93249 1.92725 1.92549 1.88614 1.89603 1.89539 1.86263 1.88279 1.88832 1.96754 1.96883 1.89030 1.91476 1.93465 1.93810 1.89115 1.89090 1.89307 0.99054 -1.05465 -3.12673 -2.98324 1.20037 -0.87101 1.12519 -3.07024 -0.94965 -2.91689 -0.80496 1.27453 0.03896 -3.09175 3.13501 1.01639 -1.02497 2.31661 -0.85225 0.20499 -2.96387 -1.95482 1.15951 1.13131 -0.93643 -3.04055 -3.00850 1.20695 -0.89717 -0.93390 -3.00164 1.17743 -0.72096 1.37600 -2.83323 2.44744 -1.73878 0.33517 1.89529 -1.23525 -0.18801 2.96463 -2.27988 0.87276 1.05545 -1.04560 -3.13268 3.13688 1.03582 -1.05126 -1.02010 -3.12115 1.07495 1.07179 -1.01652 -3.11186 -1.01496 -3.10328 1.08457 -3.13354 1.06133 -1.03401 -3.13364 -1.04577 1.05982 -1.06974 1.01813 3.12371 1.07815 -3.11717 -1.01159 -0.00001 0.00003 0.00001 0.00000 -0.00008 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00012 -0.00005 0.00003 -0.00006 -0.00004 0.00007 -0.00001 0.00019 -0.00006 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00002 0.00021 -0.00002 0.00009 0.00000 -0.00029 -0.00008 0.00002 0.00006 -0.00013 -0.00001 -0.00005 0.00007 0.00012 0.00000 0.00003 0.00009 0.00004 0.00000 -0.00007 -0.00008 0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00008 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00012 -0.00037 -0.00012 -0.00067 -0.00075 -0.00068 0.00002 0.00033 0.00003 0.00048 0.00050 0.00047 0.00000 -0.00006 0.00009 0.00004 0.00011 0.00084 0.00076 0.00066 0.00057 0.00078 0.00069 -0.00057 -0.00057 -0.00054 -0.00057 -0.00056 -0.00053 -0.00066 -0.00066 -0.00063 -0.00091 -0.00084 -0.00087 -0.00082 -0.00075 -0.00078 0.00059 0.00052 0.00047 0.00040 0.00061 0.00054 0.00020 0.00017 0.00017 0.00024 0.00022 0.00022 0.00019 0.00016 0.00016 0.00036 0.00031 0.00035 0.00032 0.00028 0.00032 0.00036 0.00032 0.00036 -0.00009 -0.00010 -0.00006 -0.00004 -0.00005 -0.00002 -0.00012 -0.00013 -0.00009 0.00001 0.00009 0.00000 0.00000 -0.00008 -0.00003 -0.00002 0.00000 0.00009 -0.00006 0.00003 0.00001 0.00002 0.00000 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00005 -0.00002 0.00020 -0.00001 0.00000 -0.00008 0.00001 -0.00011 -0.00001 0.00007 -0.00006 0.00003 -0.00001 0.00002 -0.00003 0.00004 -0.00006 0.00007 -0.00027 0.00011 -0.00001 0.00010 0.00001 -0.00002 -0.00005 -0.00004 -0.00004 0.00007 0.00008 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00005 0.00003 -0.00004 0.00001 0.00014 -0.00004 0.00000 -0.00004 -0.00002 -0.00005 0.00007 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00003 0.00004 0.00000 -0.00003 -0.00003 0.00024 0.00022 0.00036 0.00088 0.00097 0.00093 0.00022 0.00027 0.00008 0.00066 0.00068 0.00071 0.00018 0.00006 0.00050 0.00055 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0.00005 0.00002 0.00003 0.00001 -0.00006 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00012 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00009 -0.00007 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00012 -0.00014 0.00024 0.00020 0.00022 0.00025 0.00024 0.00060 0.00011 0.00113 0.00118 0.00118 0.00018 0.00000 0.00058 0.00059 0.00063 0.00087 0.00084 0.00050 0.00048 0.00073 0.00070 -0.00080 -0.00078 -0.00068 -0.00055 -0.00052 -0.00042 -0.00082 -0.00080 -0.00070 -0.00075 -0.00083 -0.00095 -0.00073 -0.00081 -0.00092 -0.00002 -0.00020 0.00016 -0.00002 0.00024 0.00006 0.00086 0.00082 0.00090 0.00080 0.00076 0.00084 0.00087 0.00083 0.00091 0.00077 0.00074 0.00082 0.00073 0.00070 0.00078 0.00070 0.00067 0.00075 -0.00007 -0.00007 -0.00003 -0.00010 -0.00010 -0.00006 -0.00011 -0.00011 -0.00007 2.78299 2.82508 2.73572 2.80188 2.35715 2.62330 2.83340 2.37015 2.95999 2.90946 2.92538 2.08312 2.08385 2.08458 2.86996 2.08757 2.08450 2.88507 2.09592 2.09003 2.88739 2.09466 2.09570 2.08676 2.08600 2.08872 2.08549 2.08518 2.08923 2.88076 2.08729 2.08819 2.08866 2.08461 2.08521 1.99765 2.01606 2.02522 1.95412 1.91760 1.83122 1.84576 1.98907 1.92717 2.15771 2.13191 1.99323 1.93517 1.91325 1.92194 1.87537 1.90602 1.91142 1.94303 1.88599 1.90474 1.90919 1.91188 1.90860 1.86058 1.91124 1.89885 1.93936 1.95574 1.89722 1.85822 1.91167 1.91212 1.95069 1.93354 1.89719 2.15906 1.94259 2.18148 1.93657 1.93383 1.91917 1.89076 1.89368 1.88859 1.93258 1.92718 1.92549 1.88616 1.89603 1.89537 1.86262 1.88276 1.88834 1.96755 1.96886 1.89027 1.91474 1.93468 1.93811 1.89115 1.89088 1.89308 0.99066 -1.05479 -3.12649 -2.98304 1.20059 -0.87076 1.12543 -3.06963 -0.94954 -2.91575 -0.80378 1.27571 0.03915 -3.09175 3.13559 1.01698 -1.02434 2.31747 -0.85141 0.20549 -2.96340 -1.95410 1.16021 1.13051 -0.93720 -3.04122 -3.00905 1.20643 -0.89759 -0.93473 -3.00244 1.17673 -0.72172 1.37516 -2.83418 2.44671 -1.73959 0.33425 1.89527 -1.23545 -0.18784 2.96461 -2.27964 0.87282 1.05631 -1.04478 -3.13179 3.13768 1.03659 -1.05042 -1.01923 -3.12032 1.07586 1.07256 -1.01578 -3.11104 -1.01423 -3.10258 1.08535 -3.13283 1.06200 -1.03326 -3.13371 -1.04584 1.05978 -1.06984 1.01803 3.12365 1.07803 -3.11728 -1.01166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.004358 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 6 10 6 11 7 12 15 12 7 8 9 17 18 19 12 20 21 13 22 23 14 24 25 26 27 28 29 30 31 16 32 33 34 35 36 1.4727 1.4949 1.4477 1.4827 1.2474 1.3882 1.4994 1.2542 1.5663 1.5395 1.5481 1.1023 1.1027 1.1031 1.5187 1.1047 1.1031 1.5267 1.1091 1.106 1.5279 1.1085 1.109 1.1043 1.1039 1.1053 1.1036 1.1034 1.1056 1.5244 1.1045 1.105 1.1053 1.1031 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 12 1 1 1 2 2 7 3 3 6 6 6 6 17 17 18 7 7 7 12 12 20 1 1 1 13 13 22 2 2 2 14 14 24 4 4 5 10 10 10 26 26 27 11 11 11 29 29 30 4 4 4 16 16 32 15 15 15 34 34 35 1 2 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 11 15 2 7 8 7 8 8 6 9 9 17 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 5 9 9 26 27 28 27 28 28 29 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 114.4572 115.5078 116.0351 111.9505 109.859 104.9221 105.7536 113.9651 110.4416 123.633 122.1441 114.2038 110.8829 109.6223 110.1207 107.4485 109.1976 109.5194 111.3222 108.0697 109.1254 109.3894 109.5412 109.3591 106.603 109.5092 108.7985 111.1165 112.0526 108.7015 106.466 109.5303 109.5603 111.7649 110.7852 108.6995 123.7048 111.3008 124.9912 110.9502 110.8018 109.9617 108.3336 108.5011 108.2105 110.7237 110.4233 110.3226 108.0681 108.6348 108.5981 106.7209 107.8759 108.1926 112.7315 112.8056 108.3061 109.7078 110.847 111.0451 108.3552 108.3406 108.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 6 6 6 11 11 11 6 6 6 15 15 12 12 12 1 1 2 2 8 8 1 1 1 2 2 2 7 7 7 3 3 3 6 6 6 7 7 20 20 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 6 6 6 10 10 10 6 6 6 11 11 11 12 12 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 7 8 13 22 23 1 7 8 14 24 25 5 9 16 32 33 3 9 3 9 3 9 17 18 19 17 18 19 17 18 19 12 20 21 12 20 21 4 5 4 5 4 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 56.7536 -60.4269 -179.1482 -170.9271 68.7762 -49.9052 64.4684 -175.9117 -54.4109 -167.1253 -46.1209 73.0254 2.2324 -177.1441 179.6227 58.2348 -58.7265 132.7318 -48.8304 11.745 -169.8173 -112.0029 66.4348 64.8192 -53.6534 -174.2105 -172.3745 69.153 -51.4041 -53.5088 -171.9813 67.4616 -41.3082 78.8388 -162.3322 140.2279 -99.625 19.204 108.5922 -70.7747 -10.772 169.8611 -130.6275 50.0056 60.4729 -59.9085 -179.4895 179.7297 59.3483 -60.2327 -58.4473 -178.8287 61.5903 61.4092 -58.2424 -178.2966 -58.1531 -177.8047 62.1411 -179.5385 60.8099 -59.2443 -179.5441 -59.918 60.7229 -61.2915 58.3346 178.9755 61.7732 -178.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,14,8,15,10,11,9,7,12,6,3,5,4,1,2/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOO1OO1CC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s6;s7;s1;s2;s4s5s9;s10;s11;s4;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397428 0.000000 3.423303 2.589994 0.000000 5.001667 6.053718 4.214868 0.000000 4.628207 5.010497 2.747329 2.306298 0.000000 1.427107 1.433959 2.424632 4.908704 4.317661 0.000000 2.445802 2.371938 1.232882 3.725337 2.887613 1.543093 0.000000 2.392193 2.443784 3.423842 5.300689 5.237195 1.533480 2.487319 0.000000 3.044999 3.792444 2.400680 2.340642 2.429124 2.621791 1.520883 3.062529 0.000000 1.422595 2.902382 3.570288 5.164237 4.383089 2.402136 2.917336 3.712487 3.558125 0.000000 2.911537 1.420739 4.009650 7.291678 6.372467 2.415980 3.704628 2.963187 5.012398 3.464328 0.000000 4.163952 4.886936 2.898806 1.366202 1.223149 3.901376 2.558554 4.552504 1.508515 4.234547 6.194811 0.000000 2.391325 4.286427 5.027038 5.803406 5.360958 3.709828 4.286971 4.767540 4.592859 1.513813 4.548240 5.137328 0.000000 4.296273 2.389866 4.686552 8.429652 7.203926 3.720568 4.738995 4.318562 6.182094 4.549350 1.513855 7.227384 5.632089 0.000000 6.221534 7.237632 5.189905 1.431331 2.715360 6.187335 4.918781 6.697440 3.674299 6.157288 8.515779 2.366393 6.683401 9.572398 0.000000 7.207141 8.441121 6.536519 2.398202 4.204699 7.269219 6.121801 7.571555 4.721692 7.259677 9.657178 3.662244 7.603179 10.811588 1.513764 0.000000 2.693707 3.397434 3.818561 4.689434 5.089833 2.192259 2.722984 1.095113 2.701999 4.026851 3.995877 4.196502 4.902627 5.391292 6.118127 6.826880 0.000000 2.629066 2.802761 4.374033 6.232926 6.224705 2.184439 3.459705 1.095170 4.050290 3.996428 2.769409 5.537920 4.841173 4.165633 7.636518 8.447966 1.743361 0.000000 3.354664 2.656813 3.411974 5.671792 5.490764 2.184126 2.774242 1.095216 3.454294 4.561143 3.226721 4.878569 5.745671 4.328053 7.042438 7.945886 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-0.4180 -4.1844 -4669.6161 -1018.8552 -582.6562 1.4728 -84.8155 24.0342 3.5909 -6.8028 -2.3182 -1057.7720 -1012.7572 -269.4889 14.0172 0.1252 -1.8320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,14,8,15,10,11,9,7,12,6,3,5,4,1,2/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOO1OO1CC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s6;s7;s1;s2;s4s5s9;s10;s11;s4;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420501 0.000000 3.543060 2.685214 0.000000 5.207517 5.785732 3.502039 0.000000 4.076677 5.076081 3.482312 2.330783 0.000000 1.472711 1.447744 2.484668 4.853743 4.261612 0.000000 2.487860 2.404294 1.247375 3.410129 3.162965 1.566315 0.000000 2.388885 2.505358 3.477611 5.431765 5.313840 1.539547 2.551066 0.000000 2.938415 3.812755 2.450966 2.401164 2.462560 2.614968 1.548062 3.153806 0.000000 1.494897 2.929649 3.747653 5.287739 3.584198 2.495302 2.987812 3.781973 3.441883 0.000000 3.005562 1.482720 4.157713 7.194214 6.376440 2.478552 3.794112 2.988545 5.074536 3.596353 0.000000 3.961417 4.800021 2.917487 1.388238 1.254194 3.830228 2.532364 4.627739 1.518745 3.924977 6.158435 0.000000 2.422782 4.245034 5.252147 6.333130 4.426451 3.777204 4.409426 4.789790 4.561810 1.526722 4.543095 4.948129 0.000000 4.243716 2.411914 4.823044 8.106224 7.165709 3.746326 4.789352 4.447809 6.203670 4.408122 1.527932 7.088549 5.310546 0.000000 6.401007 6.949707 4.556487 1.499399 2.759499 6.146188 4.674389 6.868771 3.791460 6.208739 8.389058 2.450031 7.157693 9.160341 0.000000 7.622813 8.003167 5.464035 2.426389 4.247329 7.201031 5.688746 7.726521 4.811673 7.589294 9.455370 3.717324 8.590433 10.242154 1.524436 0.000000 2.680052 3.444561 3.820349 4.988244 5.074514 2.189812 2.750456 1.102346 2.765639 4.084473 4.037159 4.278563 4.959701 5.507497 6.462909 7.258239 0.000000 2.567456 2.844391 4.433308 6.440062 6.110218 2.174039 3.505487 1.102724 4.093077 4.001133 2.762659 5.544913 4.749590 4.278204 7.863252 8.772261 1.777680 0.000000 3.363454 2.720068 3.455447 5.665376 5.877304 2.180713 2.853595 1.103119 3.632616 4.641423 3.210797 5.066843 5.776142 4.513088 7.104551 7.804019 1.797709 1.801599 0.000000 3.725396 4.377923 2.883364 2.412828 3.321730 3.171907 2.162790 3.236826 1.104675 4.459354 5.593033 2.154264 5.553392 6.785791 3.911232 4.610076 2.649578 4.245313 3.489854 0.000000 2.412524 3.972118 3.304595 3.197848 2.749448 2.612638 2.175377 3.031374 1.103085 3.039099 5.022785 2.155019 3.878447 6.267529 4.495733 5.588981 2.496172 3.757987 3.790323 1.801381 0.000000 2.138290 3.407665 3.352652 4.377393 2.507026 2.828616 2.698660 4.165617 2.890098 1.109120 4.386738 3.005769 2.186576 5.149857 5.176234 6.598835 4.300835 4.624581 4.947332 3.985495 2.657400 0.000000 2.126856 2.511174 3.704734 5.844456 4.187065 2.672448 3.243605 4.084135 4.091299 1.106002 3.078148 4.542551 2.195925 3.563269 6.709601 8.070362 4.630623 4.261722 4.781127 5.077696 3.905674 1.800009 0.000000 2.601857 2.127440 4.718363 7.413640 6.363301 2.653402 4.120421 3.142559 5.178425 3.174811 1.108452 6.258493 3.799876 2.195278 8.605226 9.762450 4.049803 2.668600 3.678697 5.786998 4.893821 4.144937 2.802795 0.000000 3.580145 2.128230 4.567456 7.562974 7.032941 2.853038 4.181112 2.780808 5.402502 4.467453 1.108994 6.641649 5.388752 2.183359 8.852392 9.800804 3.861748 2.410481 2.750056 5.721196 5.368137 5.219938 4.096833 1.801875 0.000000 2.678810 4.316730 5.831062 7.244760 5.455993 4.015465 4.970143 4.849108 5.282706 2.180807 4.241317 5.869782 1.104272 4.978447 8.158555 9.560337 5.137578 4.562155 5.834622 6.199194 4.563788 3.107356 2.543360 3.317423 5.039875 0.000000 2.671693 4.875457 5.600942 6.118212 4.306927 4.102542 4.618545 4.895878 4.407075 2.178626 5.249920 4.776872 1.103862 6.198026 6.952346 8.353193 4.821456 4.879962 5.948945 5.327949 3.543958 2.534031 3.111003 4.491406 5.967430 1.790189 0.000000 3.397441 4.932698 5.757081 6.713454 4.581427 4.632590 5.076202 5.783813 5.232971 2.169049 5.267852 5.339353 1.105305 5.795131 7.337099 8.827368 5.976100 5.795243 6.723413 6.286577 4.650291 2.527695 2.548727 4.579419 6.209933 1.793248 1.789636 0.000000 4.228123 2.674353 4.836961 8.000194 6.802066 3.962345 4.851951 4.962120 6.224211 4.009554 2.178505 6.912306 4.843215 1.103598 8.926616 10.100770 5.946341 4.872972 5.173022 6.948849 6.274390 4.712231 3.010279 2.535791 3.102590 4.583469 5.832328 5.141630 0.000000 4.861941 2.643370 4.644428 8.091323 7.384935 4.066448 4.861653 4.719396 6.369938 5.060769 2.174575 7.214419 6.141623 1.103428 9.115399 10.088676 5.794951 4.724602 4.540258 6.854222 6.612587 5.640581 4.208657 3.107637 2.533483 5.931135 7.003677 6.606771 1.786293 0.000000 4.976009 3.388630 5.896126 9.146612 8.171677 4.613354 5.791178 5.109835 7.157092 5.194279 2.174916 8.104668 5.884173 1.105581 10.229492 11.316277 6.174864 4.729341 5.174578 7.713113 7.130550 6.041827 4.382046 2.555993 2.523008 5.365135 6.772922 6.368000 1.794429 1.793879 0.000000 6.426381 6.729472 4.303287 2.117768 2.707416 6.131038 4.643238 7.047162 4.084315 6.045204 8.186781 2.696662 7.061497 8.790392 1.104542 2.201183 6.805453 8.033913 7.256303 4.387616 4.851301 4.989482 6.389370 8.456438 8.736902 8.068339 7.012887 7.128532 8.469497 8.698956 9.879060 0.000000 6.544707 7.427958 5.253632 2.122231 2.691188 6.533252 5.181016 7.275727 4.122778 6.251934 8.814418 2.705404 6.990047 9.630585 1.105023 2.202465 6.792985 8.198306 7.653530 4.356959 4.589301 5.191952 6.864738 8.899445 9.332140 8.035531 6.667256 7.096748 9.333365 9.697212 10.674204 1.791039 0.000000 8.527051 8.902980 6.342319 3.399308 4.891638 8.159879 6.637289 8.768198 5.799216 8.360904 10.367858 4.579855 9.308388 11.078900 2.163777 1.105277 8.321346 9.807262 8.859965 5.678970 6.543232 7.322657 8.812509 10.669342 10.767378 10.318758 9.079586 9.440312 10.867102 10.913176 12.165740 2.550099 2.554516 0.000000 7.700982 7.761837 5.131243 2.675037 4.670717 7.075044 5.533503 7.550593 4.882509 7.755459 9.220967 3.989445 8.898243 9.948991 2.176629 1.103130 7.170508 8.633674 7.476338 4.572705 5.798789 6.824059 8.129686 9.645899 9.499809 9.813563 8.757348 9.188135 9.876225 9.685456 11.026436 2.547834 3.114576 1.790654 0.000000 7.807299 8.381355 5.956680 2.684870 4.666471 7.433555 5.998757 7.772116 4.922163 7.924162 9.789419 4.001718 8.848105 10.704953 2.179359 1.103443 7.166701 8.794726 7.869977 4.551128 5.589065 6.979561 8.514544 10.043706 10.057147 9.793355 8.489706 9.169317 10.632365 10.597169 11.750694 3.115624 2.550085 1.790743 1.790404 0.000000 0.8937701 0.2422259 0.2189005 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 194 194 194 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8289 LenP2D= 26422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.27D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -805.787574022409 -805.926650419820 -0.139076397412 -806.028557718488 -0.101907298667 -805.358916493184 0.669641225304 -806.189864596402 -0.830948103218 -806.236873711925 -0.047009115524 -806.239622655290 -0.002748943365 -806.239729702985 -0.000107047695 -806.239741447623 -0.000011744638 -806.239746802758 -0.000005355135 -806.239862185036 -0.000115382278 -806.239862376775 -0.000000191739 -806.239862332248 0.000000044527 -806.239862398578 -0.000000066330 -806.239862405850 -0.000000007272 -806.239862405994 -0.000000000144 -806.239862406030 -0.000000000036 -806.239862406010 0.000000000020 -806.239862406 18 8.035432472290e+02 -4.282962843793e+03 1.475038120302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72088815e-01 -9.56039607e-01 1.30614505e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003487836 -0.006416094 0.031368114 0.016421873 0.007603455 -0.018766279 -0.003366838 0.018527617 -0.018209245 -0.004158920 -0.001605527 0.023412286 0.010606444 0.000994809 -0.036763439 0.002865283 0.020828626 0.014562791 0.006869467 0.000440490 -0.004417784 0.000100606 -0.005649745 0.009166427 -0.009003619 -0.009272447 0.004311400 0.001491408 -0.016169957 -0.023417022 -0.022905893 -0.004885839 0.005586884 -0.025517042 0.004187366 0.015572281 -0.000618017 -0.002734555 0.007913163 0.002553686 0.004156087 -0.007568935 0.029282651 -0.003423676 -0.012152659 -0.002949738 -0.000697578 0.008801806 0.005295593 -0.001196960 0.001045102 -0.004972628 -0.003514321 0.000804941 0.000075319 0.004881870 -0.003194308 0.002887270 0.001852452 0.008229445 0.000350741 -0.003082170 0.010351291 0.007278180 0.005848242 -0.007125838 -0.004590738 0.004838276 -0.006740476 -0.000758266 -0.010329525 0.002908697 -0.002312075 0.000228791 0.011221577 -0.005901568 -0.002665388 0.001610169 0.005805209 -0.002134873 0.002725970 0.000657209 -0.002539752 -0.006007044 0.000227734 -0.002474948 -0.005920202 -0.000355741 0.006042027 0.000966474 -0.006107913 -0.002390388 0.002330274 -0.000999076 0.004361239 -0.006668859 -0.002239266 -0.001857988 -0.007603946 0.005069277 -0.000437252 -0.003948046 0.002339569 0.005063150 0.003581768 0.000067653 -0.006375515 0.002033222 0.036763439 0.009771358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.263686125785 -806.263701926358 -0.000015800573 -806.263701389179 0.000000537178 -806.263702061322 -0.000000672143 -806.263702081406 -0.000000020084 -806.263702087045 -0.000000005640 -806.263702087339 -0.000000000294 -806.263702087368 -0.000000000028 -806.263702087364 0.000000000004 -806.263702087 9 8.024697015826e+02 -4.266009612588e+03 1.467439269621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809256 -18.772075 -18.770734 -18.767594 -18.763311 -10.034865 -10.012781 -10.004022 -9.957564 -9.944451 -9.934757 -9.924190 -9.902118 -9.896512 -9.886364 -9.884320 -1.010782 -0.980177 -0.957813 -0.932565 -0.908353 -0.732045 -0.715223 -0.690204 -0.679330 -0.661286 -0.602427 -0.579314 -0.553372 -0.541767 -0.512354 -0.487059 -0.465591 -0.454359 -0.448898 -0.430798 -0.424419 -0.411181 -0.409606 -0.402120 -0.384688 -0.382784 -0.370524 -0.360203 -0.356767 -0.353270 -0.347924 -0.345320 -0.337113 -0.335322 -0.328788 -0.324909 -0.316341 -0.315854 -0.310851 -0.303018 -0.297350 -0.261619 -0.258830 -0.236385 -0.228421 -0.220520 -0.202454 -0.083322 -0.050470 0.050031 0.064723 0.068695 0.081658 0.084562 0.088313 0.098655 0.102899 0.111044 0.116373 0.124010 0.133089 0.133435 0.139590 0.149389 0.156531 0.159448 0.164299 0.164532 0.166483 0.168579 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.251152 -0.240753 -0.105536 -0.229488 -0.181546 0.295522 0.098453 -0.793726 -0.642529 -0.245590 -0.230488 0.225988 -0.692448 -0.690831 -0.231105 -0.682763 0.252702 0.245300 0.247605 0.277394 0.282366 0.214231 0.223486 0.204251 0.193380 0.226432 0.222001 0.215852 0.229515 0.231156 0.204756 0.228310 0.224911 0.217173 0.229232 0.227942 0.00000 -10.03486 -10.01278 -10.00402 -9.95756 -9.94445 -9.93476 -9.92419 -9.90212 -9.89651 -9.88636 -9.88432 -1.01078 -0.98018 -0.95781 -0.93257 -0.90835 -0.73205 -0.71522 -0.69020 -0.67933 -0.66129 -0.60243 -0.57931 -0.55337 -0.54177 -0.51235 -0.48706 -0.46559 -0.45436 -0.44890 -0.43080 -0.42442 -0.41118 -0.40961 -0.40212 -0.38469 -0.38278 -0.37052 -0.36020 -0.35677 -0.35327 -0.34792 -0.34532 -0.33711 -0.33532 -0.32879 -0.32491 -0.31634 -0.31585 -0.31085 -0.30302 -0.29735 -0.26162 -0.25883 -0.23638 -0.22842 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80926 -18.77207 -18.77073 -18.76759 -18.76331 -10.03486 -10.01278 -10.00402 -9.95756 -9.94445 -9.93476 -9.92419 -9.90212 -9.89651 -9.88636 -9.88432 -1.01078 -0.98018 -0.95781 -0.93257 -0.90835 -0.73205 -0.71522 -0.69020 -0.67933 -0.66129 -0.60243 -0.57931 -0.55337 -0.54177 -0.51235 -0.48706 -0.46559 -0.45436 -0.44890 -0.43080 -0.42442 -0.41118 -0.40961 -0.40212 -0.38469 -0.38278 -0.37052 -0.36020 -0.35677 -0.35327 -0.34792 -0.34532 -0.33711 -0.33532 -0.32879 -0.32491 -0.31634 -0.31585 -0.31085 -0.30302 -0.29735 -0.26162 -0.25883 -0.23638 -0.22842 -0.22052 -0.20245 -0.08332 -0.05047 0.05003 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85929 0.94428 0.93478 1.32083 0.99194 1.08495 0.48074 0.22885 0.30635 1.13239 0.85930 0.94344 0.93223 0.96180 1.26275 1.18758 0.16690 0.42671 0.39152 1.13257 0.85908 0.98480 0.85268 1.34149 1.01917 0.99820 0.41065 0.25817 0.27326 1.13244 0.85923 0.95658 0.89113 1.00765 1.20907 1.19046 0.18069 0.41551 0.41069 1.13254 0.85916 0.97614 0.85544 1.27903 1.04134 1.05552 0.44903 0.31421 0.28298 1.17460 0.81383 0.76021 0.44837 0.84719 0.72454 0.86978 0.03652 0.01916 0.02930 1.17471 0.81372 0.79332 0.40344 0.91485 0.76908 0.74295 0.05878 0.11171 0.10282 1.17419 0.81427 0.72555 0.70973 0.93663 0.93533 0.85848 0.23245 0.22712 0.13878 1.17418 0.81411 0.72446 0.69977 0.87866 0.93768 0.90115 0.12494 0.19597 0.16936 1.17441 0.81416 0.74322 0.63199 0.96886 0.87816 0.73692 0.18722 0.04576 0.07055 1.17442 0.81421 0.74569 0.60829 0.69147 0.96075 0.92786 0.02667 0.16900 0.11229 1.17464 0.81386 0.80582 0.24222 0.83273 0.77187 0.82631 0.05620 0.11430 0.08793 1.17423 0.81435 0.72668 0.68102 0.92386 0.86708 0.92523 0.22038 0.12710 0.22115 1.17423 0.81434 0.72635 0.68572 0.90765 0.92812 0.88057 0.18586 0.22834 0.15062 1.17444 0.81422 0.75142 0.60276 0.75528 0.95758 0.86099 0.04103 0.14262 0.12475 1.17421 0.81437 0.72615 0.68293 0.89007 0.90916 0.92265 0.15955 0.18911 0.20526 0.51104 0.24268 0.50774 0.24454 0.50661 0.25587 0.50168 0.23109 0.50108 0.22186 0.51246 0.23512 0.51377 0.26499 0.51400 0.27104 0.51717 0.27883 0.50929 0.27204 0.50920 0.26568 0.50745 0.28017 0.50901 0.26596 0.50818 0.25712 0.50806 0.28896 0.51233 0.25047 0.51281 0.25916 0.50708 0.28085 0.50828 0.25557 0.50885 0.26309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284447 -0.264619 -0.130077 -0.253459 -0.245383 0.276515 0.114619 -0.752528 -0.620273 -0.251229 -0.230655 0.274115 -0.681077 -0.681777 -0.225091 -0.673457 0.246279 0.247720 0.237522 0.267221 0.277063 0.252415 0.221241 0.214962 0.203996 0.218670 0.225114 0.212383 0.225036 0.234696 0.202980 0.237199 0.228026 0.212076 0.236156 0.228067 0.00000 -7.15668747e-02 -2.83264053e-01 8.79140438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1819 -0.7200 2.2346 2.3547 -73.5070 -101.9887 -94.5302 0.9714 -0.5918 3.1150 16.5016 -11.9801 -4.5216 0.9714 -0.5918 3.1150 44.6972 51.5777 -34.3227 -7.8470 32.1190 -25.5697 -4.1295 22.3284 -11.7698 -14.3691 -4441.5543 -1143.2022 -603.3874 -60.4194 -97.8158 -29.7626 -43.5362 -20.6275 -47.5345 -1061.0722 -957.2365 -294.6013 -25.7391 12.0464 -13.4270 0 -806.2637021 6.024E-9 2.426E-5 12.2685681,-8.9068856,-3.3616825,0.7221973,-0.4400219,2.3159408 C01 [X(C11H20O5)] -0.0715669 -0.2832641 0.8791404 @ 0.000006924 0.000022906 0.000042795 0.000001170 0.000033692 0.000018290 -0.000036698 -0.000058988 0.000047749 -0.000003665 0.000005404 0.000001020 0.000004334 -0.000015331 -0.000006484 -0.000064018 -0.000083024 -0.000023194 0.000081391 0.000131073 -0.000031731 0.000031650 0.000011183 0.000002674 -0.000000999 -0.000078425 -0.000039380 0.000005352 -0.000026146 -0.000045718 -0.000003439 -0.000007996 0.000001932 -0.000014534 0.000023716 0.000008618 -0.000000923 0.000020070 0.000004159 -0.000003138 -0.000015540 -0.000004917 0.000007283 -0.000005735 0.000009964 -0.000010466 0.000001260 -0.000004817 -0.000001975 -0.000011073 -0.000003077 -0.000005420 0.000001313 0.000001066 -0.000010666 -0.000003431 -0.000003017 -0.000009047 0.000022724 0.000008409 0.000011297 0.000014841 0.000011529 0.000002546 -0.000003270 0.000001195 0.000002990 0.000003479 0.000009740 0.000007377 0.000002530 0.000001344 -0.000002830 0.000000658 -0.000006331 0.000004575 -0.000010926 -0.000007601 0.000000632 -0.000000723 0.000000177 0.000007526 -0.000003622 -0.000000173 -0.000007468 -0.000000782 -0.000001534 0.000002863 -0.000001446 0.000001893 0.000001555 0.000003299 -0.000000872 -0.000003205 0.000009020 0.000000625 -0.000001803 0.000005196 -0.000004277 -0.000002129 0.000004954 0.000004588 0.000000627 0.000005002 0.000002389 0.000002330 0.000004138 0.000002967 212.1146999999999 AuxInfo=1/0/N:16,13,14,8,15,10,11,9,7,12,6,3,5,4,1,2/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOO1OO1CC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s6;s7;s1;s2;s4s5s9;s10;s11;s4;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000095874 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:16,13,14,8,15,10,11,9,7,12,6,3,5,4,1,2/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOO1OO1CC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s6;s7;s1;s2;s4s5s9;s10;s11;s4;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31899.inp" -scrdir="/scratch/" chk=000095874-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000064 0.112289 0.028698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.462315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.8369367176 200 464 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,14,8,15,10,11,9,7,12,6,3,5,4,1,2/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOO1OO1CC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s6;s7;s1;s2;s4s5s9;s10;s11;s4;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420500 0.000000 3.543060 2.685215 0.000000 5.207517 5.785732 3.502039 0.000000 4.076676 5.076081 3.482312 2.330783 0.000000 1.472711 1.447743 2.484668 4.853743 4.261612 0.000000 2.487860 2.404294 1.247375 3.410128 3.162965 1.566316 0.000000 2.388885 2.505357 3.477612 5.431765 5.313840 1.539547 2.551067 0.000000 2.938414 3.812755 2.450966 2.401163 2.462560 2.614969 1.548062 3.153807 0.000000 1.494897 2.929648 3.747653 5.287738 3.584198 2.495303 2.987812 3.781973 3.441883 0.000000 3.005562 1.482720 4.157714 7.194213 6.376440 2.478551 3.794112 2.988545 5.074536 3.596353 0.000000 3.961416 4.800020 2.917487 1.388238 1.254194 3.830228 2.532363 4.627739 1.518744 3.924976 6.158434 0.000000 2.422782 4.245034 5.252148 6.333130 4.426451 3.777204 4.409427 4.789790 4.561810 1.526723 4.543094 4.948129 0.000000 4.243716 2.411914 4.823044 8.106223 7.165709 3.746325 4.789352 4.447809 6.203670 4.408122 1.527932 7.088548 5.310545 0.000000 6.401007 6.949707 4.556487 1.499399 2.759499 6.146189 4.674389 6.868772 3.791460 6.208740 8.389058 2.450032 7.157694 9.160341 0.000000 7.622813 8.003167 5.464035 2.426389 4.247330 7.201032 5.688746 7.726522 4.811673 7.589294 9.455370 3.717325 8.590434 10.242154 1.524436 0.000000 2.680052 3.444561 3.820349 4.988245 5.074514 2.189812 2.750456 1.102346 2.765640 4.084473 4.037160 4.278563 4.959702 5.507497 6.462909 7.258239 0.000000 2.567456 2.844390 4.433308 6.440062 6.110218 2.174038 3.505488 1.102724 4.093077 4.001133 2.762659 5.544913 4.749589 4.278203 7.863252 8.772261 1.777681 0.000000 3.363454 2.720068 3.455448 5.665376 5.877304 2.180713 2.853596 1.103120 3.632617 4.641424 3.210797 5.066843 5.776142 4.513088 7.104552 7.804019 1.797709 1.801600 0.000000 3.725396 4.377923 2.883365 2.412828 3.321730 3.171907 2.162790 3.236827 1.104675 4.459354 5.593033 2.154264 5.553392 6.785791 3.911232 4.610076 2.649578 4.245314 3.489855 0.000000 2.412524 3.972118 3.304596 3.197847 2.749448 2.612639 2.175377 3.031375 1.103084 3.039099 5.022785 2.155018 3.878447 6.267529 4.495733 5.588981 2.496172 3.757987 3.790323 1.801381 0.000000 2.138290 3.407665 3.352653 4.377393 2.507026 2.828617 2.698661 4.165617 2.890098 1.109120 4.386738 3.005769 2.186576 5.149857 5.176234 6.598836 4.300836 4.624581 4.947333 3.985496 2.657400 0.000000 2.126857 2.511174 3.704735 5.844456 4.187066 2.672448 3.243606 4.084136 4.091299 1.106002 3.078147 4.542551 2.195926 3.563268 6.709602 8.070362 4.630624 4.261722 4.781127 5.077697 3.905675 1.800009 0.000000 2.601858 2.127440 4.718363 7.413640 6.363301 2.653401 4.120421 3.142559 5.178425 3.174811 1.108452 6.258493 3.799876 2.195277 8.605226 9.762450 4.049804 2.668600 3.678698 5.786999 4.893821 4.144937 2.802795 0.000000 3.580145 2.128230 4.567457 7.562974 7.032941 2.853037 4.181112 2.780808 5.402502 4.467453 1.108994 6.641649 5.388752 2.183359 8.852393 9.800804 3.861749 2.410481 2.750057 5.721196 5.368138 5.219938 4.096833 1.801874 0.000000 2.678810 4.316729 5.831062 7.244759 5.455993 4.015465 4.970143 4.849108 5.282706 2.180807 4.241316 5.869782 1.104271 4.978447 8.158556 9.560337 5.137579 4.562155 5.834622 6.199194 4.563788 3.107355 2.543359 3.317423 5.039875 0.000000 2.671692 4.875456 5.600942 6.118212 4.306926 4.102542 4.618544 4.895878 4.407075 2.178625 5.249920 4.776871 1.103861 6.198026 6.952346 8.353193 4.821456 4.879962 5.948945 5.327949 3.543958 2.534030 3.111003 4.491406 5.967430 1.790189 0.000000 3.397442 4.932698 5.757081 6.713454 4.581428 4.632590 5.076203 5.783814 5.232971 2.169049 5.267852 5.339354 1.105306 5.795131 7.337100 8.827369 5.976101 5.795244 6.723414 6.286577 4.650292 2.527695 2.548727 4.579420 6.209933 1.793248 1.789636 0.000000 4.228123 2.674354 4.836961 8.000194 6.802066 3.962345 4.851951 4.962120 6.224211 4.009555 2.178505 6.912306 4.843216 1.103598 8.926617 10.100771 5.946342 4.872971 5.173023 6.948850 6.274390 4.712232 3.010279 2.535790 3.102589 4.583469 5.832327 5.141630 0.000000 4.861941 2.643370 4.644428 8.091322 7.384934 4.066447 4.861653 4.719395 6.369937 5.060769 2.174575 7.214418 6.141623 1.103428 9.115398 10.088676 5.794951 4.724601 4.540257 6.854222 6.612586 5.640580 4.208656 3.107636 2.533483 5.931135 7.003676 6.606771 1.786292 0.000000 4.976009 3.388631 5.896126 9.146612 8.171677 4.613354 5.791179 5.109835 7.157093 5.194280 2.174916 8.104668 5.884173 1.105581 10.229492 11.316277 6.174864 4.729340 5.174578 7.713114 7.130550 6.041828 4.382045 2.555993 2.523007 5.365135 6.772922 6.368001 1.794428 1.793879 0.000000 6.426382 6.729472 4.303287 2.117768 2.707417 6.131039 4.643238 7.047163 4.084315 6.045204 8.186781 2.696663 7.061497 8.790392 1.104542 2.201183 6.805453 8.033913 7.256304 4.387616 4.851301 4.989482 6.389370 8.456439 8.736902 8.068339 7.012887 7.128533 8.469498 8.698955 9.879061 0.000000 6.544707 7.427958 5.253632 2.122231 2.691188 6.533252 5.181015 7.275727 4.122777 6.251933 8.814417 2.705404 6.990047 9.630584 1.105023 2.202466 6.792985 8.198306 7.653530 4.356959 4.589301 5.191952 6.864738 8.899445 9.332140 8.035531 6.667256 7.096748 9.333365 9.697211 10.674204 1.791039 0.000000 8.527050 8.902979 6.342318 3.399308 4.891638 8.159879 6.637288 8.768198 5.799216 8.360904 10.367857 4.579856 9.308389 11.078900 2.163777 1.105277 8.321346 9.807262 8.859965 5.678970 6.543232 7.322657 8.812509 10.669341 10.767378 10.318757 9.079585 9.440313 10.867102 10.913175 12.165740 2.550099 2.554516 0.000000 7.700982 7.761836 5.131243 2.675037 4.670718 7.075044 5.533502 7.550593 4.882509 7.755458 9.220966 3.989445 8.898243 9.948990 2.176629 1.103131 7.170507 8.633675 7.476337 4.572704 5.798788 6.824059 8.129686 9.645899 9.499808 9.813563 8.757348 9.188136 9.876225 9.685455 11.026435 2.547834 3.114576 1.790654 0.000000 7.807298 8.381354 5.956679 2.684870 4.666471 7.433555 5.998756 7.772116 4.922162 7.924161 9.789419 4.001718 8.848105 10.704952 2.179358 1.103442 7.166701 8.794726 7.869976 4.551128 5.589064 6.979560 8.514543 10.043705 10.057147 9.793354 8.489706 9.169317 10.632364 10.597167 11.750694 3.115623 2.550085 1.790743 1.790405 0.000000 C11H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,14,8,15,10,11,9,7,12,6,3,5,4,1,2/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOO1OO1CC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s6;s7;s1;s2;s4s5s9;s10;s11;s4;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8937701 0.2422259 0.2189005 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8289 LenP2D= 26422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.27D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -805.834166031034 -805.964602351370 -0.130436320336 -806.067340371421 -0.102738020051 -805.350812753510 0.716527617911 -806.208479320681 -0.857666567171 -806.247145103632 -0.038665782951 -806.262878684617 -0.015733580984 -806.263557630768 -0.000678946151 -806.263568494519 -0.000010863751 -806.263572578019 -0.000004083500 -806.263728314028 -0.000155736009 -806.263728505089 -0.000000191061 -806.263728490741 0.000000014348 -806.263728569127 -0.000000078386 -806.263728576222 -0.000000007095 -806.263728576733 -0.000000000511 -806.263728576770 -0.000000000038 -806.263728576799 -0.000000000028 -806.263728577 18 8.024696181828e+02 -4.266009352103e+03 1.467439068626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085799. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.43D+02 3.57D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 7.67D+01 2.05D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 1.45D-01 4.73D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 5.64D-05 7.70D-04. 53 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 4.13D-09 6.80D-06. 3 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 3.23D-13 4.96D-08. 2 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 2.27D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.96D-15 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.232 1.493 129.878 -0.510 -2.631 117.279 223.370 9.457 220.982 2.806 0.045 209.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1971.600S 2017-06-20T14:44:50.000+02:00 -18.80925 -18.77209 -18.77075 -18.76761 -18.76331 -10.03486 -10.01279 -10.00403 -9.95756 -9.94445 -9.93476 -9.92418 -9.90211 -9.89651 -9.88636 -9.88432 -1.01078 -0.98019 -0.95782 -0.93257 -0.90836 -0.73204 -0.71522 -0.69020 -0.67933 -0.66128 -0.60243 -0.57931 -0.55337 -0.54177 -0.51235 -0.48706 -0.46560 -0.45436 -0.44890 -0.43080 -0.42442 -0.41118 -0.40961 -0.40212 -0.38469 -0.38278 -0.37052 -0.36020 -0.35676 -0.35327 -0.34792 -0.34532 -0.33711 -0.33532 -0.32879 -0.32491 -0.31634 -0.31586 -0.31085 -0.30302 -0.29735 -0.26162 -0.25883 -0.23639 -0.22843 -0.22053 -0.20246 -0.08335 -0.05047 0.05003 0.06471 0.06869 0.08166 0.08456 0.08831 0.09866 0.10290 0.11105 0.11638 0.12401 0.13309 0.13343 0.13958 0.14939 0.15653 0.15945 0.16430 0.16453 0.16648 0.16857 0.17455 0.17882 0.18179 0.18409 0.18844 0.18989 0.19377 0.19831 0.20844 0.21292 0.22176 0.24034 0.24764 0.25964 0.26485 0.27003 0.27149 0.27650 0.27951 0.28719 0.29007 0.29536 0.30242 0.30982 0.32347 0.32644 0.33681 0.34198 0.36720 0.37160 0.37733 0.38536 0.39714 0.40097 0.42237 0.42955 0.44992 0.45806 0.46251 0.48533 0.49159 0.50126 0.51118 0.53056 0.56001 0.57588 0.60535 0.64113 0.67930 0.70693 0.74519 0.74939 0.76520 0.76829 0.80566 0.81010 0.83239 0.85327 0.86374 0.86542 0.89308 0.90016 0.91248 0.93235 0.94359 0.95399 0.97220 0.97647 1.00846 1.03333 1.05382 1.05647 1.06407 1.06964 1.07454 1.08022 1.08450 1.08626 1.09769 1.10662 1.12325 1.14177 1.15698 1.16232 1.18271 1.19947 1.24062 1.26032 1.27990 1.28321 1.32509 1.32994 1.39778 1.64383 1.70059 1.72161 1.74153 1.83842 22.37632 22.47404 22.48664 22.51722 22.54682 22.57529 22.61038 22.61525 22.62930 22.63488 22.65371 41.50097 41.51523 41.55085 41.55470 41.58893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284432 -0.264538 -0.129985 -0.253459 -0.245410 0.276542 0.114199 -0.752346 -0.620094 -0.251153 -0.230711 0.274152 -0.681068 -0.681798 -0.225120 -0.673447 0.246249 0.247696 0.237506 0.267184 0.277018 0.252375 0.221223 0.214985 0.204005 0.218663 0.225118 0.212383 0.225047 0.234702 0.202986 0.237214 0.228012 0.212078 0.236156 0.228069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C C C C C C C -0.284432 -0.264538 -0.129985 -0.253459 -0.245410 0.276542 0.114199 -0.020895 -0.075893 0.222444 0.188279 0.274152 -0.024904 -0.019062 0.240107 0.002856 0.00000 7.04782164e-02 9.77039457e-02 9.18472103e-01 1.70231868e+02 1.49269880e+00 1.29878124e+02 -5.10038433e-01 -2.63125630e+00 1.17279331e+02 -6.7030 -0.0004 0.0007 0.0010 3.1076 9.1506 16.6703 29.4386 42.5891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6831 29.3107 42.5578 46.2715 53.8315 68.9712 94.3282 103.8794 116.8668 130.0336 163.5874 172.0994 186.6791 207.4428 223.6629 234.5514 241.2828 256.4878 260.7551 303.2791 328.5104 338.7562 354.0811 370.3765 407.2979 482.8273 513.4976 554.6694 611.2596 626.5833 694.1717 770.5788 794.3374 798.1777 804.4942 816.9313 823.1594 842.6623 902.1732 916.4924 925.0709 945.7331 1009.0998 1024.1310 1034.1265 1043.1774 1088.1809 1094.0785 1108.4265 1112.7518 1116.9589 1135.2158 1135.6581 1143.9637 1151.5752 1199.3989 1242.6084 1249.0305 1257.5622 1262.3197 1281.9383 1356.7305 1362.8190 1375.1765 1384.9695 1394.7285 1396.1081 1401.0846 1435.8829 1458.8071 1460.1404 1460.3781 1463.3827 1473.2509 1474.9399 1479.7907 1482.3654 1486.0370 1495.3587 1503.1986 1622.1732 1656.9322 2962.5591 2972.0891 2991.0408 2993.6680 2997.1306 3005.0738 3013.9048 3021.6213 3022.1520 3041.7730 3073.4470 3089.0355 3090.7438 3093.7399 3094.6770 3096.7939 3102.5441 3106.3206 3109.8660 3112.0850 3.6950 4.9684 3.4107 2.9056 3.1893 2.6987 4.6260 2.0379 2.5264 2.7997 3.1420 2.6262 2.5663 1.6710 2.2212 1.3370 1.3366 1.4825 1.8862 4.3903 2.9852 3.6312 3.4124 4.3159 2.2996 4.9084 4.2947 5.9318 4.1601 5.0315 4.2240 3.8252 2.9143 1.1163 2.7430 1.1031 1.1293 4.5875 3.9509 4.6183 2.4981 2.4273 2.3101 2.5410 2.6751 3.6624 2.2535 2.3576 2.1016 2.1565 1.9902 1.5631 1.4693 1.5138 3.0318 2.6600 1.9682 1.1580 1.1516 1.1443 1.6214 1.3986 1.3070 1.2479 1.2076 1.2703 1.2641 1.2632 1.0984 1.0485 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